(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide

C33H33FN4O5 — CID 129094488

About (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide

(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 129094488) has the molecular formula C33H33FN4O5 and a molecular weight of 584.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
• PubChem CID: 129094488
• Molecular Formula: C33H33FN4O5
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.24
• IUPAC Name: (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
• SMILES: O=C(C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12)NO
• InChI: InChI=1S/C33H33FN4O5/c34-26-16-13-23(14-17-26)19-28(32(41)35-21-25-11-6-10-24-9-4-5-12-27(24)25)37-33(42)29(20-31(40)38-43)36-30(39)18-15-22-7-2-1-3-8-22/h1-14,16-17,28-29,43H,15,18-21H2,(H,35,41)(H,36,39)(H,37,42)(H,38,40)/t28-,29-/m0/s1
• InChIKey: QAMXTVKPLXQJDT-VMPREFPWSA-N
• XLogP: 3.34
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide?

The IUPAC name of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide (CID 129094488) is (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide?

The canonical SMILES for (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide is O=C(C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12)NO.

What is the InChIKey of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide?

The InChIKey is QAMXTVKPLXQJDT-VMPREFPWSA-N. The full InChI is InChI=1S/C33H33FN4O5/c34-26-16-13-23(14-17-26)19-28(32(41)35-21-25-11-6-10-24-9-4-5-12-27(24)25)37-33(42)29(20-31(40)38-43)36-30(39)18-15-22-7-2-1-3-8-22/h1-14,16-17,28-29,43H,15,18-21H2,(H,35,41)(H,36,39)(H,37,42)(H,38,40)/t28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide?

(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 584.65 g/mol, XLogP of 3.34, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 129094488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).